3-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde

C24H20O7 — CID 73353968

IUPAC3-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde
SMILESCOc1ccc2c(=O)c3c(OC)cc(OC)c(-c4cccc(C=O)c4)c3oc2c1OC
InChIInChI=1S/C24H20O7/c1-27-16-9-8-15-21(26)20-18(29-3)11-17(28-2)19(14-7-5-6-13(10-14)12-25)24(20)31-22(15)23(16)30-4/h5-12H,1-4H3
InChIKeyQFJQPFTUFCTQLG-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.46
Rot. Bonds6

About 3-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde

3-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde (PubChem CID 73353968) has the molecular formula C24H20O7 and a molecular weight of 420.42 g/mol. Its IUPAC name is 3-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde.

Molecular Properties

Compound Name3-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde
PubChem CID73353968
Molecular FormulaC24H20O7
Molecular Weight420.42 g/mol
Exact Mass420.12
IUPAC Name3-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde
SMILESCOc1ccc2c(=O)c3c(OC)cc(OC)c(-c4cccc(C=O)c4)c3oc2c1OC
InChIInChI=1S/C24H20O7/c1-27-16-9-8-15-21(26)20-18(29-3)11-17(28-2)19(14-7-5-6-13(10-14)12-25)24(20)31-22(15)23(16)30-4/h5-12H,1-4H3
InChIKeyQFJQPFTUFCTQLG-UHFFFAOYSA-N
XLogP4.46
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde
CID 73357056
1,3,5,6-tetramethoxy-4-phenylxanthen-9-one
CID 73351016
2,4-dihydroxy-1,5,6-trimethoxyxanthen-9-one
CID 162973215
3,5,7-trimethoxy-2-(4-methoxyphenyl)-8-(4-methylphenyl)chromen-4-one
CID 86305068
3-(3-hydroxy-4-methoxyphenyl)benzaldehyde
CID 53220736
1-hydroxy-3,4,5-trimethoxyxanthen-9-one
CID 72944463
1,2-dihydroxy-5,6-dimethoxyxanthen-9-one
CID 10016947
3,5-dimethoxy-4-(3-methylphenyl)benzaldehyde
CID 87212227
2-(4-amino-3-methoxyphenyl)-3-fluoro-7,8-dimethoxychromen-4-one
CID 89409022
4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile
CID 86304729
2-(3-formylphenyl)-7-methoxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-oxochromene-5-carbaldehyde
CID 91376136
2,3-dimethoxybicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
CID 174869830

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde?
The IUPAC name of 3-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde (CID 73353968) is 3-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde.
What is the SMILES notation for 3-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde?
The canonical SMILES for 3-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde is COc1ccc2c(=O)c3c(OC)cc(OC)c(-c4cccc(C=O)c4)c3oc2c1OC.
What is the InChIKey of 3-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde?
The InChIKey is QFJQPFTUFCTQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O7/c1-27-16-9-8-15-21(26)20-18(29-3)11-17(28-2)19(14-7-5-6-13(10-14)12-25)24(20)31-22(15)23(16)30-4/h5-12H,1-4H3.
What are the key properties of 3-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde?
3-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde has a molecular weight of 420.42 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,5,6-tetramethoxy-9-oxoxanthen-4-yl)benzaldehyde is sourced from PubChem (CID 73353968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).